Mol:FL5FACGS0120
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
85 92 0 0 0 0 0 0 0 0999 V2000
-1.9573 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 2.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 3.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 2.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2429 1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5297 1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5297 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1008 -0.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9586 1.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 0.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5297 -0.4857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6510 3.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9573 3.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 2.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0255 2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7880 2.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0986 2.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 2.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0548 2.6337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 2.3537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9819 1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0238 0.8912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 4.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 3.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 3.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5947 3.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0074 4.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2138 4.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1062 4.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6556 4.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1493 3.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4225 3.3478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4250 3.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 4.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 3.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6609 3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7223 3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8973 3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9586 3.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1342 4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 4.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1342 1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7389 -1.8317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3270 -2.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0911 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 -3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -3.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3828 -3.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2066 -3.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -1.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 -4.6867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2737 -1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27 26 1 1 0 0 0
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53 54 2 0 0 0 0
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52 55 1 0 0 0 0
53 56 1 0 0 0 0
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82 83 1 0 0 0 0
76 84 1 0 0 0 0
77 85 1 0 0 0 0
79 19 1 0 0 0 0
60 78 1 0 0 0 0
S SKP 8
ID FL5FACGS0120
KNApSAcK_ID C00013892
NAME Quercetin 3-(2''-sinapoylglucoside)-3'-(6''-sinapoylglucoside)-4'-glucoside;2-[4-(beta-D-Glucopyranosyloxy)-3-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]phenyl]-5,7-dihydroxy-3-[[2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyl]oxy]-4H-1-benzopyran-4-one
CAS_RN 352639-77-1
FORMULA C55H60O30
EXACTMASS 1200.31694058
AVERAGEMASS 1201.0468999999998
SMILES C(=O)(OC(C(OC(=C4c(c5)ccc(OC(C(O)8)OC(C(O)C(O)8)CO)c5OC(C7O)OC(C(C7O)O)COC(C=Cc(c6)cc(OC)c(O)c(OC)6)=O)C(c(c(O)3)c(O4)cc(O)c3)=O)2)C(C(C(O2)CO)O)O)C=Cc(c1)cc(OC)c(c1OC)O
M END
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